4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

C33H38FNO5 — CID 170728363

About 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 170728363) has the molecular formula C33H38FNO5 and a molecular weight of 547.67 g/mol. Its IUPAC name is 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

• Compound Name: 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
• PubChem CID: 170728363
• Molecular Formula: C33H38FNO5
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.27
• IUPAC Name: 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
• SMILES: COc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1
• InChI: InChI=1S/C33H38FNO5/c1-37-29-17-28(35-13-11-33(12-14-35)18-22(19-33)32(38-2)39-3)27(34)16-25(29)31-24-10-9-23(36)15-30(24)40-20-26(31)21-7-5-4-6-8-21/h4-10,15-17,22,26,31-32,36H,11-14,18-20H2,1-3H3
• InChIKey: XOFNEZBJPWTYEU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?

The IUPAC name of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (CID 170728363) is 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.

What is the SMILES notation for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?

The canonical SMILES for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is COc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)c(F)cc1C1c2ccc(O)cc2OCC1c1ccccc1.

What is the InChIKey of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?

The InChIKey is XOFNEZBJPWTYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5/c1-37-29-17-28(35-13-11-33(12-14-35)18-22(19-33)32(38-2)39-3)27(34)16-25(29)31-24-10-9-23(36)15-30(24)40-20-26(31)21-7-5-4-6-8-21/h4-10,15-17,22,26,31-32,36H,11-14,18-20H2,1-3H3.

What are the key properties of 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?

4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 547.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(dimethoxymethyl)-7-azaspiro[3.5]nonan-7-yl]-5-fluoro-2-methoxyphenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 170728363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).